GENERAL INFO

Title: 000256130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -971.486221666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9234 -2.1700 -1.2332 2.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7791 -128.2787 -131.5099 -42.6097 26.6241 -3.5013

JOB |

Energies

Energy Value Units
SCF Done: -971.486221605 Eh
Zero-point correction 0.305429 Eh
Thermal correction to Energy 0.324809 Eh
Thermal correction to Enthalpy 0.325753 Eh
Thermal correction to Gibbs Free Energy 0.254864 Eh
Sum of electronic and zero-point Energies -971.180793 Eh
Sum of electronic and thermal Energies -971.161413 Eh
Sum of electronic and thermal Enthalpies -971.160469 Eh
Sum of electronic and thermal Free Energies -971.231358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8964 1.3041 2.1393 2.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7829 -125.0941 -134.1213 50.6433 -2.2317 -0.3454

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